ethyl (4aS,8aR)-6-(2,3-dihydro-1-benzofuran-5-carbonyl)-decahydro-1,6-naphthyridine-4a-carboxylate

• ChemBase编号: 463785
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: [C@]12(CN(C(=O)c3cc4c(OCC4)cc3)CC[C@H]1NCCC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C20H26N2O4/c1-2-25-19(24)20-8-3-9-21-17(20)6-10-22(13-20)18(23)15-4-5-16-14(12-15)7-11-26-16/h4-5,12,17,21H,2-3,6-11,13H2,1H3/t17-,20+/m1/s1
• InChIKey: BJNXUOCHQPRXHN-XLIONFOSSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (4aS,8aR)-6-(2,3-dihydro-1-benzofuran-5-carbonyl)-decahydro-1,6-naphthyridine-4a-carboxylate
• IUPAC传统名: ethyl (4aS,8aR)-6-(2,3-dihydro-1-benzofuran-5-carbonyl)-octahydro-1,6-naphthyridine-4a-carboxylate
• 别名: ethyl (4aS*,8aR*)-6-(2,3-dihydro-1-benzofuran-5-ylcarbonyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7065921
• LogD (pH = 7.4): -0.47363734
• Log P: 1.4343193
• 摩尔折射率: 97.7226 cm^3
• 极化性: 37.823105 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.79
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4